BioLiP

PDB

BioLiP

PDB CCD ID:

OQT

Number of entries in BioLiP:

Chemical formula:

C16 H13 F3 N2 O2 S

InChI:

InChI=1S/C16H13F3N2O2S/c17-11-8-12(18)15(16(14(11)19)24(20,22)23)21-13-7-3-5-9-4-1-2-6-10(9)13/h1-4,6-8,13,21H,5H2,(H2,20,22,23)/t13-/m0/s1

InChIKey:

ILONVCLABRPQHC-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[CH]2C=CCc3ccccc23
CACTVS 3.385	N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[C@H]2C=CCc3ccccc23
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC=C[C@@H]2Nc3c(cc(c(c3S(=O)(=O)N)F)F)F
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC=CC2Nc3c(cc(c(c3S(=O)(=O)N)F)F)F

Name:

2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide;
2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).